GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496024
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -535.358561466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3600 2.5392 1.5268 2.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9779 -40.8569 -45.8490 -13.0644 8.2581 4.2408

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Energies

Energy Value Units
SCF Done: -535.358561466 Eh
Zero-point correction 0.170036 Eh
Thermal correction to Energy 0.188274 Eh
Thermal correction to Enthalpy 0.189219 Eh
Thermal correction to Gibbs Free Energy 0.122925 Eh
Sum of electronic and zero-point Energies -535.188526 Eh
Sum of electronic and thermal Energies -535.170287 Eh
Sum of electronic and thermal Enthalpies -535.169343 Eh
Sum of electronic and thermal Free Energies -535.235637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3600 2.5392 1.5268 2.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9779 -40.8569 -45.8490 -13.0644 8.2581 4.2408

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Energies

Energy Value Units
SCF Done: -535.358561466 Eh

Energy Value Units
HF -535.3585615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3600 2.5392 1.5268 2.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9779 -40.8569 -45.8490 -13.0644 8.2581 4.2408

JOB |

Energies

Energy Value Units
SCF Done: -535.358561466 Eh

Energy Value Units
HF -535.3585615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3600 2.5392 1.5268 2.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9779 -40.8569 -45.8490 -13.0644 8.2581 4.2408

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -535.377393092 Eh

Energy Value Units
HF -535.3773931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3666 2.4766 1.4567 2.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3670 -40.4780 -45.3673 -12.4310 7.8750 4.1322

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